2,2-dichloro-1-(2-methyl-1,3-dioxolan-2-yl)ethanone

C6H8Cl2O3 — CID 21471052

IUPAC2,2-dichloro-1-(2-methyl-1,3-dioxolan-2-yl)ethanone
SMILESCC1(C(=O)C(Cl)Cl)OCCO1
InChIInChI=1S/C6H8Cl2O3/c1-6(4(9)5(7)8)10-2-3-11-6/h5H,2-3H2,1H3
InChIKeyCULJXTZIESQGOB-UHFFFAOYSA-N
MW199.03 g/mol
LogP1.12
Rot. Bonds2

About 2,2-dichloro-1-(2-methyl-1,3-dioxolan-2-yl)ethanone

2,2-dichloro-1-(2-methyl-1,3-dioxolan-2-yl)ethanone (PubChem CID 21471052) has the molecular formula C6H8Cl2O3 and a molecular weight of 199.03 g/mol. Its IUPAC name is 2,2-dichloro-1-(2-methyl-1,3-dioxolan-2-yl)ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-(2-methyl-1,3-dioxolan-2-yl)ethanone
PubChem CID21471052
Molecular FormulaC6H8Cl2O3
Molecular Weight199.03 g/mol
Exact Mass197.99
IUPAC Name2,2-dichloro-1-(2-methyl-1,3-dioxolan-2-yl)ethanone
SMILESCC1(C(=O)C(Cl)Cl)OCCO1
InChIInChI=1S/C6H8Cl2O3/c1-6(4(9)5(7)8)10-2-3-11-6/h5H,2-3H2,1H3
InChIKeyCULJXTZIESQGOB-UHFFFAOYSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.03
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(2-methyl-1,3-dioxolan-2-yl)ethanone?
The IUPAC name of 2,2-dichloro-1-(2-methyl-1,3-dioxolan-2-yl)ethanone (CID 21471052) is 2,2-dichloro-1-(2-methyl-1,3-dioxolan-2-yl)ethanone.
What is the SMILES notation for 2,2-dichloro-1-(2-methyl-1,3-dioxolan-2-yl)ethanone?
The canonical SMILES for 2,2-dichloro-1-(2-methyl-1,3-dioxolan-2-yl)ethanone is CC1(C(=O)C(Cl)Cl)OCCO1.
What is the InChIKey of 2,2-dichloro-1-(2-methyl-1,3-dioxolan-2-yl)ethanone?
The InChIKey is CULJXTZIESQGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2O3/c1-6(4(9)5(7)8)10-2-3-11-6/h5H,2-3H2,1H3.
What are the key properties of 2,2-dichloro-1-(2-methyl-1,3-dioxolan-2-yl)ethanone?
2,2-dichloro-1-(2-methyl-1,3-dioxolan-2-yl)ethanone has a molecular weight of 199.03 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(2-methyl-1,3-dioxolan-2-yl)ethanone is sourced from PubChem (CID 21471052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).